MULTIPLE-SCATTERING DETERMINATION TO THE LOCAL ADSORPTION GEOMETRY OF SO2/Pd(111)
MULTIPLE-SCATTERING DETERMINATION TO THE LOCAL ADSORPTION GEOMETRY OF SO_2/Pd(111)

We have calculated the sulphur Is near edge. X-ray absorption fine structure. (NEX-AFS) spectra of SO2 adsorbed on Pd(111) in terms of the multiple-scattering Cluster (MSC) method. The origin of the resonances in the NEXAFS spectra has been re-vealed. By the MSC calculation and a (DV)-Xa study we have for the first time iden-tified two weak features existing m S K-edge NEXAFS of SO2/Pd(111) system, which are attributed to the interaction between the adsorbate and the substrate. Moreover, MSC calculation together with the reliability factor (R-factor) analysis are employed to determine the local adsorption structures. These results are broadly in agreement with those of Fourier-transform analysis of the surface extended X-ray absorption fine structure (SEXAFS).